Limits...
High precision mass measurements for wine metabolomics.

Roullier-Gall C, Witting M, Gougeon RD, Schmitt-Kopplin P - Front Chem (2014)

Bottom Line: An overview of the critical steps for the non-targeted Ultra-High Performance Liquid Chromatography coupled with Quadrupole Time-of-Flight Mass Spectrometry (UPLC-Q-ToF-MS) analysis of wine chemistry is given, ranging from the study design, data preprocessing and statistical analyses, to markers identification.UPLC-Q-ToF-MS data was enhanced by the alignment of exact mass data from FTICR-MS, and marker peaks were identified using UPLC-Q-ToF-MS(2).In combination with multivariate statistical tools and the annotation of peaks with metabolites from relevant databases, this analytical process provides a fine description of the chemical complexity of wines, as exemplified in the case of red (Pinot noir) and white (Chardonnay) wines from various geographic origins in Burgundy.

View Article: PubMed Central - PubMed

Affiliation: UMR PAM Université de Bourgogne/AgroSup Dijon, Institut Universitaire de la Vigne et du Vin Jules Guyot, Dijon, France ; Research Unit Analytical BioGeoChemistry, Department of Environmental Sciences, Helmholtz Zentrum München Neuherberg, Germany.

ABSTRACT
An overview of the critical steps for the non-targeted Ultra-High Performance Liquid Chromatography coupled with Quadrupole Time-of-Flight Mass Spectrometry (UPLC-Q-ToF-MS) analysis of wine chemistry is given, ranging from the study design, data preprocessing and statistical analyses, to markers identification. UPLC-Q-ToF-MS data was enhanced by the alignment of exact mass data from FTICR-MS, and marker peaks were identified using UPLC-Q-ToF-MS(2). In combination with multivariate statistical tools and the annotation of peaks with metabolites from relevant databases, this analytical process provides a fine description of the chemical complexity of wines, as exemplified in the case of red (Pinot noir) and white (Chardonnay) wines from various geographic origins in Burgundy.

No MeSH data available.


(A) Caftaric acid, (B) structures with spectral similarities: rosmarinic acid, caffeic acid, and aesculetin. (C) Chromatographic peaks, (D) MS/MS spectra with data from the standard and from the wine.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC4230200&req=5

Figure 6: (A) Caftaric acid, (B) structures with spectral similarities: rosmarinic acid, caffeic acid, and aesculetin. (C) Chromatographic peaks, (D) MS/MS spectra with data from the standard and from the wine.

Mentions: As example we show results for m/z 311.0406 at retention time 3.46 min. This mass was putatively annotated as caftaric acid (Figure 6A) with an error of −0.79 ppm. Cafltaric acid is known to take part of the color of white wine and is considered to be one of the strongest natural antioxydant of Chardonnay (Cheynier et al., 2006), and it's concentration is known to decease upon oxidation (Fernández de Simón et al., 2014; Gawel et al., 2014). From FTICR-MS, the exact mass of 311.0408523 was aligned to this feature. Using our MetShot based approach we obtained a MS/MS spectrum suitable for further analysis. We uploaded the most intense fragment peaks to MetFusion, then searched the ChemSpider database with an error of 1 ppm and used the European mirror of MassBank for MS/MS search. Six potential candidates were found and caftaric acid yielded the highest score with 5 explained peaks (Figures 6C,D). Comparison to known MS/MS spectra showed spectral similarities with caffeic acid, rosmarinic acid and aesculetin (Figure 6B). Since we could not find a MS/MS spectrum in other databases for confirmation, we ran the LC-MS analysis of a standard caftaric acid under identical conditions. The comparison of MS/MS spectrum from standard with data from wine, allow to confirm the identity of this peak as caftaric acid.


High precision mass measurements for wine metabolomics.

Roullier-Gall C, Witting M, Gougeon RD, Schmitt-Kopplin P - Front Chem (2014)

(A) Caftaric acid, (B) structures with spectral similarities: rosmarinic acid, caffeic acid, and aesculetin. (C) Chromatographic peaks, (D) MS/MS spectra with data from the standard and from the wine.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4230200&req=5

Figure 6: (A) Caftaric acid, (B) structures with spectral similarities: rosmarinic acid, caffeic acid, and aesculetin. (C) Chromatographic peaks, (D) MS/MS spectra with data from the standard and from the wine.
Mentions: As example we show results for m/z 311.0406 at retention time 3.46 min. This mass was putatively annotated as caftaric acid (Figure 6A) with an error of −0.79 ppm. Cafltaric acid is known to take part of the color of white wine and is considered to be one of the strongest natural antioxydant of Chardonnay (Cheynier et al., 2006), and it's concentration is known to decease upon oxidation (Fernández de Simón et al., 2014; Gawel et al., 2014). From FTICR-MS, the exact mass of 311.0408523 was aligned to this feature. Using our MetShot based approach we obtained a MS/MS spectrum suitable for further analysis. We uploaded the most intense fragment peaks to MetFusion, then searched the ChemSpider database with an error of 1 ppm and used the European mirror of MassBank for MS/MS search. Six potential candidates were found and caftaric acid yielded the highest score with 5 explained peaks (Figures 6C,D). Comparison to known MS/MS spectra showed spectral similarities with caffeic acid, rosmarinic acid and aesculetin (Figure 6B). Since we could not find a MS/MS spectrum in other databases for confirmation, we ran the LC-MS analysis of a standard caftaric acid under identical conditions. The comparison of MS/MS spectrum from standard with data from wine, allow to confirm the identity of this peak as caftaric acid.

Bottom Line: An overview of the critical steps for the non-targeted Ultra-High Performance Liquid Chromatography coupled with Quadrupole Time-of-Flight Mass Spectrometry (UPLC-Q-ToF-MS) analysis of wine chemistry is given, ranging from the study design, data preprocessing and statistical analyses, to markers identification.UPLC-Q-ToF-MS data was enhanced by the alignment of exact mass data from FTICR-MS, and marker peaks were identified using UPLC-Q-ToF-MS(2).In combination with multivariate statistical tools and the annotation of peaks with metabolites from relevant databases, this analytical process provides a fine description of the chemical complexity of wines, as exemplified in the case of red (Pinot noir) and white (Chardonnay) wines from various geographic origins in Burgundy.

View Article: PubMed Central - PubMed

Affiliation: UMR PAM Université de Bourgogne/AgroSup Dijon, Institut Universitaire de la Vigne et du Vin Jules Guyot, Dijon, France ; Research Unit Analytical BioGeoChemistry, Department of Environmental Sciences, Helmholtz Zentrum München Neuherberg, Germany.

ABSTRACT
An overview of the critical steps for the non-targeted Ultra-High Performance Liquid Chromatography coupled with Quadrupole Time-of-Flight Mass Spectrometry (UPLC-Q-ToF-MS) analysis of wine chemistry is given, ranging from the study design, data preprocessing and statistical analyses, to markers identification. UPLC-Q-ToF-MS data was enhanced by the alignment of exact mass data from FTICR-MS, and marker peaks were identified using UPLC-Q-ToF-MS(2). In combination with multivariate statistical tools and the annotation of peaks with metabolites from relevant databases, this analytical process provides a fine description of the chemical complexity of wines, as exemplified in the case of red (Pinot noir) and white (Chardonnay) wines from various geographic origins in Burgundy.

No MeSH data available.